Aspergilone a
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Formula: C26H26O3
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Molecular weight: 386.50
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Smiles: CC1C(OC=C2C1=C(C(=O)C(C2=O)(CC3=CC=CC=C3)CC4=CC=CC=C4)C)C
Aspergilone a
Names
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Mycotoxin name: Aspergilone a
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First synonym: Aspergilone a
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Synonyms: Aspergilone A,CHEMBL1643133
Identifiers / External links
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CAS: 1262154-38-0
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PubChem CID: 51035093
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ChemSpiderID: 26381558
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ChEMBL: CHEMBL1643133
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Chemical Entities of Biological Interest (CHEBI): CHEBI:207123
Structure
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Smiles: CC1C(OC=C2C1=C(C(=O)C(C2=O)(CC3=CC=CC=C3)CC4=CC=CC=C4)C)C
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Isomeric smiles: C[C@H]1[C@@H](OC=C2C1=C(C(=O)C(C2=O)(CC3=CC=CC=C3)CC4=CC=CC=C4)C)C
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Inchi: InChI=1S/C26H26O3/c1-17-19(3)29-16-22-23(17)18(2)24(27)26(25(22)28,14-20-10-6-4-7-11-20)15-21-12-8-5-9-13-21/h4-13,16-17,19H,14-15H2,1-3H3/t17-,19-/m0/s1
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Inchikey: SURSMSCPWPKKAE-HKUYNNGSSA-N
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2D structure:
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3D structure:
Physico-chemical properties
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Formula: C26H26O3
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Molecular weight: 386.50
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Monoisotopic mass: 386.18819469
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Fungi
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Fungi id Species 254 Aspergillus sp. ZJ-2008001